prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride

C12H22ClNO4 — CID 170853387

IUPACprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.C=CC(=O)[O-].Cl
InChIInChI=1S/C9H18NO2.C3H4O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-2-3(4)5;/h1,6-7H2,2-5H3;2H,1H2,(H,4,5);1H/q+1;;/p-1
InChIKeyACLULZXPFVBUSR-UHFFFAOYSA-M
MW279.76 g/mol
LogP0.16
Rot. Bonds5

About prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride

prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride (PubChem CID 170853387) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride.

Molecular Properties

Compound Nameprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride
PubChem CID170853387
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Nameprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.C=CC(=O)[O-].Cl
InChIInChI=1S/C9H18NO2.C3H4O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-2-3(4)5;/h1,6-7H2,2-5H3;2H,1H2,(H,4,5);1H/q+1;;/p-1
InChIKeyACLULZXPFVBUSR-UHFFFAOYSA-M
XLogP0.16
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
The IUPAC name of prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride (CID 170853387) is prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride.
What is the SMILES notation for prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
The canonical SMILES for prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride is C=C(C)C(=O)OCC[N+](C)(C)C.C=CC(=O)[O-].Cl.
What is the InChIKey of prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
The InChIKey is ACLULZXPFVBUSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C3H4O2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-2-3(4)5;/h1,6-7H2,2-5H3;2H,1H2,(H,4,5);1H/q+1;;/p-1.
What are the key properties of prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride?
prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride has a molecular weight of 279.76 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;hydrochloride is sourced from PubChem (CID 170853387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).